5-methoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 797517
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1cc2c(c(c1)OC)CCNC2
• Canonical SMILES: COc1cccc2c1CCNC2
• InChI: InChI=1S/C10H13NO/c1-12-10-4-2-3-8-7-11-6-5-9(8)10/h2-4,11H,5-7H2,1H3
• InChIKey: MCJYXDLWQYGCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-methoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-METHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE

Database IDs

• CAS Number: 103030-70-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6968478
• LogD (pH = 7.4): -0.371583
• Log P: 1.4138119
• Molar Refractivity: 49.0788 cm^3
• Polarizability: 19.095047 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%